#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/12/2201272.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2201272_Fobs loop_ _publ_author_name 'Flippen-Anderson, Judith L.' 'Deschamps, Jeffrey R.' 'Brossi, Arnold' 'Greig, Nigel H.' _publ_section_title ; 2-Hydroxybenzoic acid salt of physostigmine ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o853 _journal_page_last o855 _journal_volume 58 _journal_year 2002 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.9702 _cell_length_b 10.9454 _cell_length_c 19.8743 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.9131 _[local]_cod_data_source_file bt6160Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BROSSI PHYSOS3 FEBRUARY 1985' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.95 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, -y, z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 1942.39 1959.45 83.49 o 4 0 0 2538.97 2590.02 4.28 o 6 0 0 344.35 272.90 4.06 o 8 0 0 174.32 159.65 2.52 o 10 0 0 2.02 2.23 0.62 o 1 1 0 9015.91 8598.42 467.12 o 2 1 0 37617.83 33561.68 757.67 o 3 1 0 367.62 401.83 26.15 o 4 1 0 110.38 111.44 1.68 o 5 1 0 96.38 69.01 1.27 o 6 1 0 7.31 9.60 0.57 o 7 1 0 72.15 81.19 1.59 o 8 1 0 23.31 24.72 0.96 o 9 1 0 24.99 22.29 0.96 o 10 1 0 118.18 131.73 2.17 o 0 2 0 12335.47 12126.26 18.42 o 1 2 0 1526.94 1483.36 56.78 o 2 2 0 6440.23 6152.93 292.11 o 3 2 0 566.47 488.05 20.25 o 4 2 0 48.63 57.17 1.01 o 5 2 0 804.17 873.85 9.31 o 6 2 0 132.74 144.69 2.36 o 7 2 0 352.51 321.57 4.49 o 8 2 0 2.39 2.65 0.66 o 9 2 0 7.32 8.56 0.76 o 10 2 0 41.00 46.36 1.19 o 1 3 0 3271.20 3530.56 154.40 o 2 3 0 32.34 30.91 2.09 o 3 3 0 891.19 1076.39 79.95 o 4 3 0 89.96 69.77 1.19 o 5 3 0 1189.31 1161.82 11.26 o 6 3 0 1.09 0.94 0.48 o 7 3 0 5.45 8.27 0.72 o 8 3 0 428.02 479.59 6.68 o 9 3 0 16.77 13.27 0.81 o 10 3 0 4.87 6.43 0.66 o 0 4 0 7.67 6.22 0.38 o 1 4 0 374.88 406.39 20.47 o 2 4 0 948.02 1035.66 67.61 o 3 4 0 271.58 305.63 4.24 o 4 4 0 2.65 2.03 0.45 o 5 4 0 194.04 192.69 2.86 o 6 4 0 114.82 108.72 1.86 o 7 4 0 3.72 2.79 0.66 o 8 4 0 4.86 3.73 0.71 o 9 4 0 84.48 77.47 1.56 o 10 4 0 2.12 2.03 0.53 o 1 5 0 33.16 26.17 0.48 o 2 5 0 78.13 105.73 8.97 o 3 5 0 543.03 579.91 7.77 o 4 5 0 732.03 702.15 9.22 o 5 5 0 41.84 49.28 1.07 o 6 5 0 186.37 179.78 2.76 o 7 5 0 8.20 7.06 0.76 o 8 5 0 177.78 167.57 2.77 o 9 5 0 5.29 5.76 0.67 o 0 6 0 59.13 69.79 1.31 o 1 6 0 688.00 754.45 8.54 o 2 6 0 351.76 326.64 19.64 o 3 6 0 12.73 15.89 0.70 o 4 6 0 15.38 12.15 0.67 o 5 6 0 18.72 21.08 0.85 o 6 6 0 17.29 16.70 0.86 o 7 6 0 69.36 83.27 1.62 o 8 6 0 11.32 12.64 0.80 o 9 6 0 26.24 30.39 0.98 o 1 7 0 801.51 870.46 17.70 o 2 7 0 33.41 45.48 2.76 o 3 7 0 126.24 111.39 1.93 o 4 7 0 36.58 41.03 1.08 o 5 7 0 25.51 28.90 1.03 o 6 7 0 111.66 95.12 1.70 o 7 7 0 144.27 157.79 2.54 o 8 7 0 41.78 37.38 1.09 o 0 8 0 610.43 624.87 1.70 o 1 8 0 57.65 53.38 2.67 o 2 8 0 7.87 8.39 0.50 o 3 8 0 0.23 1.62 0.60 o 4 8 0 4.15 4.05 0.67 o 5 8 0 486.77 512.32 6.97 o 6 8 0 174.18 150.67 2.36 o 7 8 0 110.71 99.96 1.72 o 8 8 0 7.17 9.34 0.68 o 1 9 0 0.48 0.90 0.74 o 2 9 0 1.80 2.65 0.47 o 3 9 0 0.95 0.44 0.63 o 4 9 0 34.46 27.97 1.03 o 5 9 0 240.90 247.70 3.50 o 6 9 0 8.03 8.08 0.71 o 7 9 0 15.28 19.90 0.83 o 0 10 0 19.15 24.14 0.98 o 1 10 0 2.40 2.77 0.46 o 2 10 0 26.64 29.33 1.16 o 3 10 0 1.86 3.21 0.62 o 4 10 0 3.45 4.11 0.65 o 5 10 0 0.97 0.56 0.57 o 6 10 0 0.46 1.44 0.50 o 1 11 0 8.21 5.06 0.47 o 2 11 0 14.66 15.68 0.58 o 3 11 0 22.18 24.26 0.92 o 4 11 0 28.55 32.27 0.98 o 1 0 1 710.05 636.88 71.56 o 2 0 1 1542.78 1659.67 143.73 o 3 0 1 509.69 461.30 36.60 o 4 0 1 28.64 32.75 0.73 o 5 0 1 147.79 145.90 2.16 o 6 0 1 33.26 41.94 0.90 o 7 0 1 1190.91 1232.43 13.47 o 8 0 1 59.55 65.34 1.38 o 9 0 1 26.86 34.30 1.09 o 10 0 1 3.36 2.21 0.58 o -10 1 1 4.85 4.37 0.68 o -9 1 1 22.23 26.20 0.98 o -8 1 1 73.36 88.16 1.72 o -7 1 1 218.78 228.86 3.45 o -6 1 1 130.06 133.23 2.20 o -5 1 1 760.40 821.40 8.75 o -4 1 1 65.23 56.77 1.02 o -3 1 1 3779.51 3610.31 13.64 o -2 1 1 3453.74 3163.56 8.58 o -1 1 1 2810.08 2571.07 6.12 o 0 1 1 1636.88 1325.75 3.74 o 1 1 1 2803.15 3059.43 8.22 o 2 1 1 3450.85 3675.33 9.34 o 3 1 1 3778.22 3983.71 10.19 o -10 2 1 0.59 2.13 0.57 o -9 2 1 120.04 131.85 2.21 o -8 2 1 192.80 216.95 3.18 o -7 2 1 75.85 64.95 1.30 o -6 2 1 131.18 116.73 1.88 o -5 2 1 432.51 373.46 5.00 o -4 2 1 276.53 278.54 3.83 o -3 2 1 48.98 47.27 0.87 o -2 2 1 6547.20 6113.12 16.31 o -1 2 1 10611.80 9538.54 17.78 o 0 2 1 8776.82 8313.76 15.55 o 1 2 1 10585.00 10403.22 18.68 o 2 2 1 6563.09 7272.19 17.93 o 3 2 1 50.37 54.72 0.99 o -10 3 1 5.25 4.98 0.61 o -9 3 1 39.43 39.58 1.15 o -8 3 1 60.68 61.49 1.38 o -7 3 1 92.38 99.49 1.81 o -6 3 1 115.05 123.44 2.00 o -5 3 1 180.58 183.33 2.45 o -4 3 1 1539.69 1591.33 11.78 o -3 3 1 345.57 302.20 3.82 o -2 3 1 2337.51 2305.68 11.41 o -1 3 1 2666.80 2674.91 11.30 o 0 3 1 38.49 53.10 0.98 o 1 3 1 2664.73 2821.17 11.66 o 2 3 1 2336.84 2643.89 12.31 o 3 3 1 341.89 338.75 4.97 o -10 4 1 5.35 5.22 0.62 o -9 4 1 26.65 30.61 1.04 o -8 4 1 9.56 12.75 0.85 o -7 4 1 238.80 263.16 3.67 o -6 4 1 141.12 139.79 2.21 o -5 4 1 247.35 224.50 3.10 o -4 4 1 395.11 324.49 4.10 o -3 4 1 4369.86 4342.90 19.26 o -2 4 1 199.49 192.37 2.72 o -1 4 1 1373.93 1154.45 8.69 o 0 4 1 1295.70 1264.57 8.88 o 1 4 1 1382.96 1281.55 9.16 o 2 4 1 198.34 203.98 3.23 o -9 5 1 64.62 68.32 1.41 o -8 5 1 9.01 7.33 0.72 o -7 5 1 391.34 377.05 5.30 o -6 5 1 93.81 74.93 1.49 o -5 5 1 82.05 84.11 1.49 o -4 5 1 479.93 471.21 6.19 o -3 5 1 146.00 119.28 1.84 o -2 5 1 171.03 139.38 1.98 o -1 5 1 336.74 399.13 4.77 o 0 5 1 420.95 406.25 5.83 o 1 5 1 332.48 405.86 5.97 o 2 5 1 171.86 151.43 2.46 o -9 6 1 1.38 0.72 0.54 o -8 6 1 73.25 70.27 1.45 o -7 6 1 63.07 64.52 1.41 o -6 6 1 181.27 185.06 2.80 o -5 6 1 38.84 37.73 1.05 o -4 6 1 5.82 6.18 0.61 o -3 6 1 15.09 13.09 0.65 o -2 6 1 324.17 345.42 4.52 o -1 6 1 682.22 674.66 8.55 o 0 6 1 315.72 359.46 5.09 o 1 6 1 677.74 729.25 8.94 o 2 6 1 320.84 371.63 5.40 o -8 7 1 24.98 24.84 0.96 o -7 7 1 27.27 28.93 1.03 o -6 7 1 62.79 61.64 1.39 o -5 7 1 308.50 273.04 3.78 o -4 7 1 63.46 59.85 1.25 o -3 7 1 12.90 14.19 0.75 o -2 7 1 269.59 254.73 3.52 o -1 7 1 1203.65 1095.91 12.07 o 0 7 1 778.59 777.04 10.15 o 1 7 1 1200.61 1228.64 12.83 o 2 7 1 266.54 265.49 3.61 o -8 8 1 28.80 31.17 0.95 o -7 8 1 63.00 60.21 1.34 o -6 8 1 6.33 5.59 0.71 o -5 8 1 11.21 13.87 0.86 o -4 8 1 36.02 37.62 1.11 o -3 8 1 31.24 27.88 1.00 o -2 8 1 270.00 252.58 3.53 o -1 8 1 29.91 28.54 0.95 o 0 8 1 7.80 10.20 0.71 o 1 8 1 30.18 28.99 0.95 o 2 8 1 268.74 265.11 3.91 o -7 9 1 40.62 43.41 1.08 o -6 9 1 3.42 2.30 0.61 o -5 9 1 16.67 13.72 0.82 o -4 9 1 7.56 8.58 0.76 o -3 9 1 3.70 1.82 0.64 o -2 9 1 82.58 87.91 1.72 o -1 9 1 214.45 213.38 3.19 o 0 9 1 65.06 67.40 1.46 o 1 9 1 215.38 209.17 3.40 o 2 9 1 83.09 96.72 1.84 o -6 10 1 5.97 6.49 0.61 o -5 10 1 9.98 10.19 0.72 o -4 10 1 8.67 8.32 0.71 o -3 10 1 20.67 21.91 0.92 o -2 10 1 85.04 77.25 1.52 o -1 10 1 43.78 38.73 1.16 o 0 10 1 12.43 14.71 0.84 o 1 10 1 43.84 41.22 1.19 o 2 10 1 84.83 85.84 1.71 o -4 11 1 12.16 13.54 0.75 o -3 11 1 13.29 11.16 0.74 o -2 11 1 15.29 17.59 0.84 o -1 11 1 8.10 7.34 0.69 o 0 11 1 1.10 1.45 0.59 o 1 11 1 8.02 8.30 0.71 o 2 11 1 15.17 18.35 0.87 o 0 0 2 1012.60 845.97 3.58 o 1 0 2 219.79 274.08 50.15 o 2 0 2 509.37 484.07 74.81 o 3 0 2 118.41 109.68 9.73 o 4 0 2 214.19 178.80 2.57 o 5 0 2 317.14 328.25 4.56 o 6 0 2 22.27 21.66 0.73 o 7 0 2 21.51 20.77 0.81 o 8 0 2 19.32 23.15 0.91 o 9 0 2 1.72 2.62 0.63 o 10 0 2 0.01 0.99 0.59 o -10 1 2 1.77 1.42 0.61 o -9 1 2 6.09 7.90 0.73 o -8 1 2 139.03 145.85 2.46 o -7 1 2 296.31 345.80 5.16 o -6 1 2 138.17 158.85 2.40 o -5 1 2 458.37 492.39 6.85 o -4 1 2 1144.94 1109.69 8.99 o -3 1 2 473.33 453.02 4.98 o -2 1 2 499.37 473.55 4.25 o -1 1 2 4851.20 4174.96 10.36 o 0 1 2 5151.99 4406.72 9.52 o 1 1 2 4846.17 5159.06 11.55 o 2 1 2 508.88 614.68 4.89 o 3 1 2 480.41 561.41 5.57 o -10 2 2 43.59 50.47 1.22 o -9 2 2 12.40 15.43 0.87 o -8 2 2 2.07 5.18 0.71 o -7 2 2 2.66 3.85 0.60 o -6 2 2 461.06 520.25 6.65 o -5 2 2 101.94 110.96 1.75 o -4 2 2 1844.61 1861.64 12.08 o -3 2 2 1567.17 1437.53 9.39 o -2 2 2 4980.08 4427.46 11.65 o -1 2 2 4629.72 4488.94 12.71 o 0 2 2 2201.92 2017.73 8.08 o 1 2 2 4636.58 4958.77 13.45 o 2 2 2 4992.23 5379.52 15.83 o 3 2 2 1565.71 1748.33 10.39 o -10 3 2 15.01 17.83 0.80 o -9 3 2 19.44 19.93 0.93 o -8 3 2 194.86 197.56 3.12 o -7 3 2 85.45 75.58 1.48 o -6 3 2 108.77 121.58 1.99 o -5 3 2 671.11 711.72 8.95 o -4 3 2 530.58 522.06 6.88 o -3 3 2 687.35 666.84 7.00 o -2 3 2 2460.06 2337.44 11.70 o -1 3 2 2785.06 2734.72 11.70 o 0 3 2 2062.48 1877.79 9.39 o 1 3 2 2785.60 2928.02 12.16 o 2 3 2 2451.63 2720.16 12.72 o 3 3 2 680.54 781.47 7.59 o -10 4 2 9.29 8.55 0.67 o -9 4 2 29.20 33.98 1.08 o -8 4 2 14.49 13.27 0.83 o -7 4 2 38.84 40.24 1.12 o -6 4 2 76.37 89.45 1.58 o -5 4 2 153.25 165.54 2.50 o -4 4 2 384.24 383.26 5.18 o -3 4 2 414.66 494.89 6.67 o -2 4 2 513.63 494.12 6.13 o -1 4 2 1375.23 1302.06 9.35 o 0 4 2 54.98 50.48 0.94 o 1 4 2 1369.38 1396.18 9.72 o 2 4 2 512.62 559.37 6.53 o -9 5 2 12.58 13.83 0.78 o -8 5 2 40.62 49.48 1.25 o -7 5 2 36.30 38.68 1.15 o -6 5 2 171.72 155.35 2.33 o -5 5 2 286.27 301.62 4.20 o -4 5 2 377.88 357.17 4.71 o -3 5 2 407.79 393.23 5.32 o -2 5 2 171.15 181.97 2.68 o -1 5 2 1399.49 1419.15 11.06 o 0 5 2 2.13 2.35 0.38 o 1 5 2 1404.43 1527.71 11.57 o 2 5 2 174.72 177.46 2.67 o -9 6 2 10.20 7.07 0.68 o -8 6 2 28.48 23.60 0.96 o -7 6 2 97.07 104.70 1.85 o -6 6 2 474.11 463.20 6.46 o -5 6 2 387.19 380.49 5.00 o -4 6 2 24.49 21.21 0.78 o -3 6 2 63.65 57.61 1.16 o -2 6 2 388.38 396.18 5.58 o -1 6 2 94.30 93.17 1.58 o 0 6 2 58.94 55.35 1.14 o 1 6 2 93.89 108.17 1.82 o 2 6 2 387.71 425.24 5.82 o -8 7 2 72.72 68.06 1.38 o -7 7 2 167.96 159.38 2.42 o -6 7 2 246.63 208.16 3.21 o -5 7 2 73.81 66.52 1.38 o -4 7 2 120.58 113.55 1.92 o -3 7 2 46.88 43.43 1.07 o -2 7 2 128.98 119.12 1.93 o -1 7 2 73.00 75.63 1.40 o 0 7 2 545.80 532.84 6.92 o 1 7 2 73.47 82.40 1.61 o 2 7 2 129.71 127.95 2.09 o -8 8 2 1.37 2.06 0.52 o -7 8 2 32.69 25.24 0.96 o -6 8 2 52.86 52.55 1.27 o -5 8 2 15.41 16.95 0.87 o -4 8 2 95.71 88.34 1.67 o -3 8 2 73.18 75.08 1.47 o -2 8 2 53.96 55.81 1.24 o -1 8 2 10.22 7.99 0.67 o 0 8 2 19.53 22.73 0.87 o 1 8 2 10.35 8.23 0.69 o 2 8 2 53.05 61.53 1.33 o -7 9 2 34.23 38.73 1.02 o -6 9 2 18.24 19.99 0.88 o -5 9 2 8.74 11.34 0.80 o -4 9 2 82.30 73.42 1.47 o -3 9 2 146.92 136.26 2.26 o -2 9 2 43.82 43.35 1.19 o -1 9 2 20.90 17.87 0.88 o 0 9 2 34.81 38.02 1.11 o 1 9 2 20.88 20.52 0.91 o 2 9 2 44.45 46.96 1.22 o -5 10 2 30.60 25.95 0.93 o -4 10 2 43.29 39.88 1.14 o -3 10 2 53.04 48.25 1.23 o -2 10 2 41.89 39.90 1.16 o -1 10 2 14.85 14.30 0.86 o 0 10 2 0.39 0.15 0.61 o 1 10 2 14.63 14.12 0.86 o 2 10 2 41.85 42.04 1.18 o -4 11 2 48.05 48.02 1.13 o -3 11 2 2.79 2.98 0.58 o -2 11 2 22.55 21.36 0.88 o -1 11 2 27.48 26.25 0.96 o 0 11 2 28.81 29.96 1.02 o 1 11 2 27.32 24.16 0.96 o 2 11 2 22.71 21.95 0.91 o 1 0 3 4636.14 4349.46 817.03 o 2 0 3 1946.89 1870.86 301.05 o 3 0 3 898.23 772.70 94.00 o 4 0 3 805.72 763.88 7.51 o 5 0 3 1483.85 1448.25 11.73 o 6 0 3 995.03 938.19 10.70 o 7 0 3 115.01 93.11 1.69 o 8 0 3 24.10 19.59 0.86 o 9 0 3 0.30 1.12 0.59 o 10 0 3 203.56 231.17 3.54 o -10 1 3 15.89 15.91 0.83 o -9 1 3 147.80 152.32 2.62 o -8 1 3 178.47 193.50 3.00 o -7 1 3 258.55 273.77 4.14 o -6 1 3 321.25 294.50 4.32 o -5 1 3 238.82 274.33 3.70 o -4 1 3 1750.18 1822.42 11.73 o -3 1 3 879.53 828.03 6.93 o -2 1 3 9713.64 8490.46 18.84 o -1 1 3 2208.91 1733.06 7.35 o 0 1 3 1013.63 976.38 5.15 o 1 1 3 2210.16 2160.01 5.83 o 2 1 3 9716.62 10807.79 21.45 o 3 1 3 880.15 1071.90 7.90 o -10 2 3 47.88 56.54 1.26 o -9 2 3 25.74 22.41 0.93 o -8 2 3 18.18 21.97 0.91 o -7 2 3 11.05 12.10 0.70 o -6 2 3 434.38 456.51 5.47 o -5 2 3 417.61 419.88 5.41 o -4 2 3 925.84 849.09 8.35 o -3 2 3 468.03 461.56 5.50 o -2 2 3 1296.11 1182.57 7.69 o -1 2 3 10482.49 9410.28 19.52 o 0 2 3 5252.84 5144.22 13.80 o 1 2 3 10469.53 11017.81 21.22 o 2 2 3 1293.31 1446.84 8.58 o 3 2 3 467.76 564.97 6.12 o -10 3 3 26.45 29.17 0.97 o -9 3 3 49.18 46.83 1.22 o -8 3 3 5.06 5.97 0.73 o -7 3 3 42.41 41.21 1.08 o -6 3 3 169.65 182.06 2.75 o -5 3 3 393.00 368.26 4.63 o -4 3 3 673.45 699.13 8.03 o -3 3 3 3070.72 2776.78 14.50 o -2 3 3 2148.61 1941.14 10.98 o -1 3 3 2903.54 2757.97 12.18 o 0 3 3 274.84 223.37 3.44 o 1 3 3 2906.41 3048.81 12.84 o 2 3 3 2145.43 2302.92 12.05 o 3 3 3 3068.23 3475.87 16.25 o -10 4 3 12.35 16.44 0.77 o -9 4 3 0.84 1.24 0.61 o -8 4 3 10.58 7.30 0.73 o -7 4 3 249.01 240.49 3.53 o -6 4 3 21.17 17.11 0.75 o -5 4 3 404.18 381.02 4.96 o -4 4 3 262.24 275.82 3.89 o -3 4 3 55.19 52.94 1.03 o -2 4 3 105.82 112.75 1.78 o -1 4 3 283.83 307.09 4.71 o 0 4 3 441.76 511.06 5.90 o 1 4 3 280.64 336.18 4.93 o -9 5 3 10.11 10.48 0.73 o -8 5 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